CID 168010289

(2s)-n-[(2s,5s,8s,11r,12s,15s,18s,21r)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-(carbamoylamino)-2-(2-methylpropanoylamino)pentanamide

Structural Information

Molecular Formula
C50H73N9O12
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)CC(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](CCCNC(=O)N)NC(=O)C(C)C
InChI
InChI=1S/C50H73N9O12/c1-27(2)23-36-44(64)54-35-20-21-40(61)59(47(35)67)39(26-31-13-10-9-11-14-31)48(68)58(8)38(25-32-16-18-33(60)19-17-32)45(65)56-37(24-28(3)4)49(69)71-30(7)41(46(66)55-36)57-43(63)34(53-42(62)29(5)6)15-12-22-52-50(51)70/h9-11,13-14,16-19,27-30,34-41,60-61H,12,15,20-26H2,1-8H3,(H,53,62)(H,54,64)(H,55,66)(H,56,65)(H,57,63)(H3,51,52,70)/t30-,34+,35+,36+,37+,38+,39+,40-,41+/m1/s1
InChIKey
HRDFOOGKRCDMOI-KFSITIDNSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-(carbamoylamino)-2-(2-methylpropanoylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

991.53784 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.54512 318.6
[M+Na]+ 1014.5271 318.7
[M-H]- 990.53056 312.0
[M+NH4]+ 1009.5717 316.3
[M+K]+ 1030.5010 299.6
[M+H-H2O]+ 974.53510 289.5
[M+HCOO]- 1036.5360 316.1
[M+CH3COO]- 1050.5517 318.0
[M+Na-2H]- 1012.5125 336.5
[M]+ 991.53729 337.4
[M]- 991.53839 337.4
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.