CID 155802379

Dtxsid601047681

Structural Information

Molecular Formula
C43H60N6O15S
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@@H]([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)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](COS(=O)(=O)O)O)C
InChI
InChI=1S/C43H60N6O15S/c1-7-24(4)35-43(59)64-25(5)36(47-39(55)33(51)22-63-65(60,61)62)40(56)45-30(19-23(2)3)37(53)44-29-17-18-34(52)49(41(29)57)32(21-26-11-9-8-10-12-26)42(58)48(6)31(38(54)46-35)20-27-13-15-28(50)16-14-27/h8-16,23-25,29-36,50-52H,7,17-22H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)(H,60,61,62)/t24-,25-,29+,30+,31+,32+,33+,34-,35+,36+/m1/s1
InChIKey
VMKGLVPMHJPVSL-QFCPCIGDSA-N
Compound name
[(2S)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.3837 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.39098 288.1
[M+Na]+ 955.37292 291.7
[M-H]- 931.37642 280.8
[M+NH4]+ 950.41752 286.4
[M+K]+ 971.34686 268.7
[M+H-H2O]+ 915.38096 262.3
[M+HCOO]- 977.38190 287.1
[M+CH3COO]- 991.39755 289.8
[M+Na-2H]- 953.35837 298.2
[M]+ 932.38315 301.6
[M]- 932.38425 301.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.