CID 155802369

Dtxsid701047410

Structural Information

Molecular Formula
C60H82ClN9O18
SMILES
C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Cl)C)[C@@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O
InChI
InChI=1S/C60H82ClN9O18/c1-29(2)47(66-51(78)31(5)62-52(79)40(63-55(82)45(76)28-71)11-9-10-34-12-18-37(73)19-13-34)56(83)68-49-33(7)88-60(87)48(30(3)4)67-54(81)43(27-36-17-24-44(75)39(61)26-36)69(8)59(86)50(32(6)72)70-46(77)25-23-42(58(70)85)65-53(80)41(64-57(49)84)22-16-35-14-20-38(74)21-15-35/h12-15,17-21,24,26,29-33,40-43,45-50,71-77H,9-11,16,22-23,25,27-28H2,1-8H3,(H,62,79)(H,63,82)(H,64,84)(H,65,80)(H,66,78)(H,67,81)(H,68,83)/t31-,32+,33-,40-,41-,42-,43-,45+,46+,47-,48-,49-,50+/m0/s1
InChIKey
VBWDLPXKVPKLJB-OCEIGMBJSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1251.5466 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1252.5539 331.2
[M+Na]+ 1274.5358 330.3
[M-H]- 1250.5393 330.2
[M+NH4]+ 1269.5804 329.8
[M+K]+ 1290.5098 311.8
[M+H-H2O]+ 1234.5439 301.6
[M+HCOO]- 1296.5448 329.1
[M+CH3COO]- 1310.5605 330.4
[M+Na-2H]- 1272.5213 355.5
[M]+ 1251.5461 349.7
[M]- 1251.5471 349.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.