CID 492367

Nh2-e-d-v-v-abu-c-s-abu-s-y-oh

Structural Information

Molecular Formula
C45H70N10O18S
SMILES
CCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)C(CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C45H70N10O18S/c1-7-25(37(64)51-30(18-57)41(68)50-28(45(72)73)15-22-9-11-23(58)12-10-22)47-40(67)29(17-56)52-42(69)31(19-74)53-38(65)26(8-2)48-43(70)34(20(3)4)55-44(71)35(21(5)6)54-39(66)27(16-33(61)62)49-36(63)24(46)13-14-32(59)60/h9-12,20-21,24-31,34-35,56-58,74H,7-8,13-19,46H2,1-6H3,(H,47,67)(H,48,70)(H,49,63)(H,50,68)(H,51,64)(H,52,69)(H,53,65)(H,54,66)(H,55,71)(H,59,60)(H,61,62)(H,72,73)/t24-,25?,26?,27-,28-,29+,30-,31-,34-,35-/m0/s1
InChIKey
FLXJJBLOMXIBBM-ZWLQDHEWSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[1-[[(2R)-1-[[(2R)-1-[[1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1070.459 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.4663 323.7
[M+Na]+ 1093.4482 313.1
[M-H]- 1069.4517 333.3
[M+NH4]+ 1088.4928 323.7
[M+K]+ 1109.4222 311.9
[M+H-H2O]+ 1053.4563 298.6
[M+HCOO]- 1115.4572 322.5
[M+CH3COO]- 1129.4729 323.5
[M+Na-2H]- 1091.4337 367.5
[M]+ 1070.4585 351.9
[M]- 1070.4595 351.9
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.